6-[4-(dimethylamino)azepane-1-carbonyl]-2,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 757608
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c12c(sc(c1C)C(=O)N1CCC(N(C)C)CCC1)nc([nH]c2=O)C
• Canonical SMILES: Cc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C17H24N4O2S/c1-10-13-15(22)18-11(2)19-16(13)24-14(10)17(23)21-8-5-6-12(7-9-21)20(3)4/h12H,5-9H2,1-4H3,(H,18,19,22)
• InChIKey: VNNJICFNCAQISE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(dimethylamino)azepane-1-carbonyl]-2,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-[4-(dimethylamino)azepane-1-carbonyl]-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 6-{[4-(dimethylamino)-1-azepanyl]carbonyl}-2,5-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.351286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.224137
• LogD (pH = 7.4): -1.1284081
• Log P: 0.5592481
• 摩尔折射率: 97.4484 cm^3
• 极化性: 35.68616 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.24
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2